2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one

C24H39N3O5 — CID 144663442

IUPAC2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one
SMILESCC.CCO.CN1CCC(CCN2CCOC2=O)CC1.N#Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H20N2O2.C9H7NO2.C2H6O.C2H6/c1-12-5-2-10(3-6-12)4-7-13-8-9-15-11(13)14;10-6-7-1-2-8-9(5-7)12-4-3-11-8;1-2-3;1-2/h10H,2-9H2,1H3;1-2,5H,3-4H2;3H,2H2,1H3;1-2H3
InChIKeyHCFQHNFKBIIOFN-UHFFFAOYSA-N
MW449.59 g/mol
LogP3.52
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one

2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one (PubChem CID 144663442) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one
PubChem CID144663442
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Name2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one
SMILESCC.CCO.CN1CCC(CCN2CCOC2=O)CC1.N#Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H20N2O2.C9H7NO2.C2H6O.C2H6/c1-12-5-2-10(3-6-12)4-7-13-8-9-15-11(13)14;10-6-7-1-2-8-9(5-7)12-4-3-11-8;1-2-3;1-2/h10H,2-9H2,1H3;1-2,5H,3-4H2;3H,2H2,1H3;1-2H3
InChIKeyHCFQHNFKBIIOFN-UHFFFAOYSA-N
XLogP3.52
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one (CID 144663442) is 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one is CC.CCO.CN1CCC(CCN2CCOC2=O)CC1.N#Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one?
The InChIKey is HCFQHNFKBIIOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C9H7NO2.C2H6O.C2H6/c1-12-5-2-10(3-6-12)4-7-13-8-9-15-11(13)14;10-6-7-1-2-8-9(5-7)12-4-3-11-8;1-2-3;1-2/h10H,2-9H2,1H3;1-2,5H,3-4H2;3H,2H2,1H3;1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one?
2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one has a molecular weight of 449.59 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 144663442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).